iterations/neb0_image06_iter43.sci output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
#MD System 2.0
@Title neb0_image06
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
WyckoffPosition int -1
@end
@data
6 {} {0.217058768342 0.526584725229 0.328643882996} C1 1 1
14 {} {0.270750444613 0.489326556998 0.287156943859} Si1 2 1
14 {} {0.17042651232 0.534751726884 0.247918182148} Si2 3 1
8 {} {0.283178658647 0.520347675788 0.188078538172} O1 4 1
8 {} {0.310258092819 0.511457800193 0.358082046825} O2 5 1
6 {} {0.269204235729 0.396121637448 0.281113491157} C2 6 1
6 {} {0.138820021937 0.455159890304 0.230174464519} C3 7 1
8 {} {0.19499669498 0.562022054474 0.154591439462} O3 8 1
8 {} {0.134955596749 0.594883227062 0.276459684058} O4 9 1
14 {} {0.361853919305 0.539450486958 0.363019153128} Si3 10 1
7 {} {0.394470584567 0.473952215352 0.404087981677} N1 11 1
14 {} {0.445178589476 0.470455339021 0.349706792919} Si4 12 1
14 {} {0.376166216255 0.420883644016 0.489508909072} Si5 13 1
7 {} {0.347123087062 0.459056205772 0.574805991009} N2 14 1
7 {} {0.451946107523 0.560531722542 0.333540322396} N3 15 1
1 {} {0.205574851665 0.498031205368 0.387213460143} H1 16 1
1 {} {0.22525182632 0.577401176804 0.352452224561} H2 17 1
1 {} {0.258219860548 0.542755444017 0.158120692655} H3 18 1
1 {} {0.263891241635 0.372723648478 0.346538869653} H4 19 1
1 {} {0.300816149225 0.376732117127 0.254408375717} H5 20 1
1 {} {0.242366656835 0.379457404624 0.236328824763} H6 21 1
1 {} {0.112262406891 0.461802601406 0.180292059845} H7 22 1
1 {} {0.123210387186 0.437952343881 0.292617355503} H8 23 1
1 {} {0.160965214262 0.414969348485 0.206833843462} H9 24 1
1 {} {0.176105117719 0.58421821192 0.111046219166} H10 25 1
1 {} {0.106437177897 0.582465674514 0.302294291669} H11 26 1
1 {} {0.378217388541 0.558815871588 0.273818392479} H12 27 1
1 {} {0.361638115287 0.59759386956 0.425120937035} H13 28 1
1 {} {0.475605581983 0.429224297933 0.41107822357} H14 29 1
1 {} {0.451295924807 0.445691199435 0.257931316192} H15 30 1
1 {} {0.344935487782 0.371312059459 0.448777788484} H16 31 1
1 {} {0.416437674106 0.387407900319 0.526902645438} H17 32 1
1 {} {0.315836801978 0.476055336572 0.562522352437} H18 33 1
1 {} {0.363118486862 0.490343252049 0.617623724353} H19 34 1
1 {} {0.490165441568 0.563421440015 0.317322874135} H20 35 1
1 {} {0.450018300325 0.581113526974 0.397153411377} H21 36 1
6 {} {0.648624515594 0.641441580714 0.483309460772} C4 37 1
14 {} {0.610249959018 0.577954965965 0.442623945291} Si6 38 1
14 {} {0.641648384862 0.726853986435 0.437575389702} Si7 39 1
8 {} {0.597797407572 0.585609616472 0.333722248481} O5 40 1
8 {} {0.626413093826 0.500678195849 0.459386051061} O6 41 1
6 {} {0.55961423311 0.585303541909 0.509867227622} C5 42 1
6 {} {0.593214846342 0.776301926999 0.4827442858} C6 43 1
8 {} {0.637928150894 0.714605445443 0.327245130183} O7 44 1
8 {} {0.688460237772 0.76964983916 0.453560418255} O8 45 1
14 {} {0.6345386115 0.42221167105 0.432814318268} Si8 46 1
7 {} {0.588522950349 0.370362786659 0.449145091131} N4 47 1
14 {} {0.569272372199 0.321556965077 0.362294248695} Si9 48 1
14 {} {0.563948426183 0.36742034061 0.558173602421} Si10 49 1
7 {} {0.599500421833 0.386036874824 0.641764737527} N5 50 1
7 {} {0.603660343597 0.2581545596 0.322886983895} N6 51 1
1 {} {0.640513016779 0.641072489566 0.555336240148} H22 52 1
1 {} {0.682934134746 0.624616819045 0.472319144572} H23 53 1
1 {} {0.612115010362 0.624611310961 0.305208283383} H24 54 1
1 {} {0.557443176702 0.580476724126 0.583000352722} H25 55 1
1 {} {0.54962039413 0.534002663409 0.481360359573} H26 56 1
1 {} {0.537499804246 0.626448580708 0.483390844768} H27 57 1
1 {} {0.592349912277 0.826871742623 0.453381794397} H28 58 1
1 {} {0.595319840995 0.782089703688 0.555781691946} H29 59 1
1 {} {0.560855901845 0.752725980499 0.468136682834} H30 60 1
1 {} {0.644556089879 0.752459657377 0.289059372793} H31 61 1
1 {} {0.688641243569 0.803513871213 0.499280432884} H32 62 1
1 {} {0.645353047994 0.417818001145 0.334746145745} H33 63 1
1 {} {0.673654337281 0.402408656604 0.487092416263} H34 64 1
1 {} {0.52742520161 0.289712853457 0.39475230139} H35 65 1
1 {} {0.560936694115 0.364541402293 0.282526532004} H36 66 1
1 {} {0.526585307336 0.416611994389 0.56619222688} H37 67 1
1 {} {0.546697726079 0.297267467288 0.568718019177} H38 68 1
1 {} {0.605252361791 0.434396578339 0.658935428324} H39 69 1
1 {} {0.626354258898 0.35703849969 0.657319614924} H40 70 1
1 {} {0.628306832746 0.269756727959 0.279078142805} H41 71 1
1 {} {0.613112049723 0.220246167453 0.363793010657} H42 72 1
@end
@Columns Cell
Constraints string {a b c A B G}
Origin int {{0 0 0}}
Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}}
PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
SpaceGroup string P1
SpaceGroupNumber int 1
ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
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@data
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Color string {{#65d9f0}}
Criteria string {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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